Information card for entry 4516757

Structure parameters

• Formula: C9 H7 Cl F3 I O2
• Calculated formula: C9 H7 Cl F3 I O2
• SMILES: c1(ccccc1C(=O)OC)[I](C(F)(F)F)Cl
• Title of publication: Isolation and Reactivity of Trifluoromethyl Iodonium Salts.
• Authors of publication: Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 341 - 350
• a: 6.4617 ± 0.0002 Å
• b: 18.6546 ± 0.0007 Å
• c: 9.1924 ± 0.0004 Å
• α: 90°
• β: 94.833 ± 0.001°
• γ: 90°
• Cell volume: 1104.12 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No